4CYH
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![BU of 4cyh by Molmil](/molmil-images/mine/4cyh) | CYCLOPHILIN A COMPLEXED WITH DIPEPTIDE HIS-PRO | Descriptor: | CYCLOPHILIN A, HISTIDINE, PROLINE | Authors: | Zhao, Y, Ke, H. | Deposit date: | 1996-02-27 | Release date: | 1996-07-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mechanistic implication of crystal structures of the cyclophilin-dipeptide complexes. Biochemistry, 35, 1996
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7SEA
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![BU of 7sea by Molmil](/molmil-images/mine/7sea) | Crystal structure of human Fibrillarin in complex with compound 2 from cocktail soak | Descriptor: | 6-(trifluoromethyl)pyrimidin-4-amine, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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6HEP
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![BU of 6hep by Molmil](/molmil-images/mine/6hep) | |
7SE7
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![BU of 7se7 by Molmil](/molmil-images/mine/7se7) | Crystal structure of human Fibrillarin in complex with S-adenosyl-L-methionine | Descriptor: | S-ADENOSYLMETHIONINE, rRNA 2'-O-methyltransferase fibrillarin | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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7SED
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![BU of 7sed by Molmil](/molmil-images/mine/7sed) | Crystal structure of human Fibrillarin in complex with compound 2a | Descriptor: | FORMIC ACID, N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine, rRNA 2'-O-methyltransferase fibrillarin | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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7SEC
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![BU of 7sec by Molmil](/molmil-images/mine/7sec) | Crystal structure of human Fibrillarin in complex with compound 1a | Descriptor: | 2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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7SEB
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![BU of 7seb by Molmil](/molmil-images/mine/7seb) | Crystal structure of human Fibrillarin in complex with compound 2 from single soak | Descriptor: | 6-(trifluoromethyl)pyrimidin-4-amine, FORMIC ACID, rRNA 2'-O-methyltransferase fibrillarin | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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7SE8
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![BU of 7se8 by Molmil](/molmil-images/mine/7se8) | Crystal structure of human Fibrillarin in complex with fragment 1 from cocktail soak | Descriptor: | (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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7SE9
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![BU of 7se9 by Molmil](/molmil-images/mine/7se9) | Crystal structure of human Fibrillarin in complex with compound 1 from single soak | Descriptor: | (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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7AUD
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7SE6
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![BU of 7se6 by Molmil](/molmil-images/mine/7se6) | Crystal structure of human Fibrillarin in ligand-free state | Descriptor: | FORMIC ACID, rRNA 2'-O-methyltransferase fibrillarin | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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4A9L
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![BU of 4a9l by Molmil](/molmil-images/mine/4a9l) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-DIMETHYL-6-(MORPHOLINE- 4-SULFONYL)-1,2,3,4-TETRAHYDROQUINAZOLIN-2-ONE | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, BROMODOMAIN-CONTAINING PROTEIN 4, ... | Authors: | Chung, C.W, Bamborough, P. | Deposit date: | 2011-11-26 | Release date: | 2012-01-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery. J.Med.Chem., 55, 2012
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7AYI
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![BU of 7ayi by Molmil](/molmil-images/mine/7ayi) | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a) | Descriptor: | 7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-12 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors. Molecules, 26, 2021
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4AJ2
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![BU of 4aj2 by Molmil](/molmil-images/mine/4aj2) | rat LDHA in complex with 5-(2-chlorophenyl)-1H-tetrazole | Descriptor: | 5-(2-CHLOROPHENYL)-1H-TETRAZOLE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Frazer, M. | Deposit date: | 2012-02-15 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJO
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![BU of 4ajo by Molmil](/molmil-images/mine/4ajo) | rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJL
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![BU of 4ajl by Molmil](/molmil-images/mine/4ajl) | rat LDHA in complex with 3-(ethylcarbamoylamino)-N-(2-methyl-1,3- benzothiazol-6-yl)propanamide | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Addie, M, Ferguson, A. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJE
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![BU of 4aje by Molmil](/molmil-images/mine/4aje) | rat LDHA in complex with 2-(4-bromophenoxy)propanedioic acid | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Pearson, S. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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7B2X
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![BU of 7b2x by Molmil](/molmil-images/mine/7b2x) | Crystal structure of human 5' exonuclease Appollo H61Y variant | Descriptor: | 5' exonuclease Apollo, NICKEL (II) ION | Authors: | Newman, J.A, Baddock, H.T, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, von Delft, F, Arrowshmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family. Nucleic Acids Res., 49, 2021
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4AJI
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![BU of 4aji by Molmil](/molmil-images/mine/4aji) | rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid | Descriptor: | 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, L-LACTATE DEHYDROGENASE A CHAIN | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Debreczeni, J. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AL4
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![BU of 4al4 by Molmil](/molmil-images/mine/4al4) | rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)3-oxo-propyl)carbamoylamino)ethoxy)phenyl)methylpropanedioic acid | Descriptor: | 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Ward, R, Tart, J, Davies, G, Hohson, M, Pearson, S. | Deposit date: | 2012-03-01 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4A4L
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![BU of 4a4l by Molmil](/molmil-images/mine/4a4l) | CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 5-(2-AMINO- PYRIMIDIN-4-YL)-1H-PYRROLE INHIBITOR | Descriptor: | 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | Authors: | Bertrand, J.A, Bossi, R.T. | Deposit date: | 2011-10-17 | Release date: | 2012-01-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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6I15
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![BU of 6i15 by Molmil](/molmil-images/mine/6i15) | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 11 | Descriptor: | 1,2-ETHANEDIOL, 1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{N}-methyl-2-oxidanylidene-pyridine-3-carboxamide, ACETATE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2018-10-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents. Bioorg.Med.Chem.Lett., 29, 2019
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6HW2
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![BU of 6hw2 by Molmil](/molmil-images/mine/6hw2) | |
4AJK
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![BU of 4ajk by Molmil](/molmil-images/mine/4ajk) | rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide | Descriptor: | GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Greenwood, R. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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6H7X
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![BU of 6h7x by Molmil](/molmil-images/mine/6h7x) | First X-ray structure of full-length human RuvB-Like 2. | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Silva, S, Brito, J.A, Matias, P, Bandeiras, T. | Deposit date: | 2018-07-31 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.892 Å) | Cite: | X-ray structure of full-length human RuvB-Like 2 - mechanistic insights into coupling between ATP binding and mechanical action. Sci Rep, 8, 2018
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